1-[4-(4-chlorophenoxy)phenyl]-3,3-dimethylurea

• ChemBase ID: 126547
• Molecular Formular: C15H15ClN2O2
• Molecular Mass: 290.7448
• Monoisotopic Mass: 290.08220541
• SMILES: Clc1ccc(Oc2ccc(NC(=O)N(C)C)cc2)cc1
• Canonical SMILES: Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C
• InChI: InChI=1S/C15H15ClN2O2/c1-18(2)15(19)17-12-5-9-14(10-6-12)20-13-7-3-11(16)4-8-13/h3-10H,1-2H3,(H,17,19)
• InChIKey: IVUXTESCPZUGJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-chlorophenoxy)phenyl]-3,3-dimethylurea
• IUPAC Traditional name: chloroxuron
• Synonyms: Chloroxuron; N′-[4-(4-chlorophenoxy)phenyl]-N,N-dimethylurea; Chloroxuron; 枯草隆

Database IDs

• CAS Number: 1982-47-4
• EC Number: 217-843-7
• MDL Number: MFCD00128024
• Beilstein Number: 2814275
• PubChem SID: 162220879; 24868864
• PubChem CID: 16115
• Chemspider ID: 15299
• KEGG ID: C19075
• Wikipedia Title: Chloroxuron

CALCULATED PROPERTIES

• Acid pKa: 13.94501
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4290946
• LogD (pH = 7.4): 3.4290946
• Log P: 3.4290946
• Molar Refractivity: 80.4367 cm^3
• Polarizability: 30.373539 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: solid
• Melting Point: 151 °C
• Flash Point: >100 °C; >212 °F; 231.6 °C
• Density: 1.27 g/cm^3

Safety Information

• RTECS: YS6125000
• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H332-H400
• GHS Precautionary statements: P273
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C15H15ClN2O2

DETAILS

Sigma Aldrich - 45389

Legal Information
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